1-[(3-methoxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 663395
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: C(=O)(C1CN(Cc2cc(OC)ccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C23H25N3O2S/c1-28-21-6-2-4-17(12-21)13-26-11-3-5-19(14-26)23(27)25-20-9-7-18(8-10-20)22-15-29-16-24-22/h2,4,6-10,12,15-16,19H,3,5,11,13-14H2,1H3,(H,25,27)
• InChIKey: TVNMSSLSKPYRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.647314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1063765
• LogD (pH = 7.4): 2.8197234
• Log P: 4.1121597
• 摩尔折射率: 117.5417 cm^3
• 极化性: 46.05002 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5